Stabilities and properties of ozone–sulphuryl fluoride (O₃–SO₂F₂) complexes:a computational study

Abstract

MP2, M05-2x and CCSD(T) calculations with aug-cc-pVDZ basis sets were used to analyse the interaction between sulphuryl fluoride (SO₂F₂) and ozone (O₃). Four minima were located on the potential energy surface of SO₂F₂…O₃ complexes at these computational levels. The basis set superposition error-corrected interaction energies were in a range between 3.2 and 7.5 kJ mol^− 1 at the MP2/aug-cc-pVDZ computational level. The atoms in molecules theory was also applied to explain the nature of the complexes. The interaction energies were partitioned with the natural energy decomposition analysis showing that the most important attractive term corresponds to the polarisation one.

Keywords:

• sulphuryl fluoride
• ozone
• density functional theory
• ab initio

Acknowledgements

I thank Prof. I. Alkorta for his help with some of the calculations.